FDTD_make_shape

SALMON has a FDTD functionality to solve electromagnetic problems. This program, FDTD_make_shape, is a tool to make shapes for the FDTD calculation in the format of the input file of SALMON.

Requirements

• Python 3
• NumPy

If you are windows user who uses python for the first time, I recommend to install WinPython that includes all requirements for this program.

Usage

make_shape.py is an executable file. shape.inp is an input file. make_shape.py and shape.inp must be in the same directory. When you use WinPython, open make_shape.py by Spyder.exe that is included in WinPython, and push F5 key.

The input parameters are as follows:

• al_em(3)
  Size of simulation box in electromagnetic analysis. This must match the input keyword in SALMON.

• dl_em(3)
  Spacing of real-space grids in electromagnetic analysis. This must match the input keyword in SALMON.

• yn_periodic
  Periodic boundary condition. 'n' is for isolated systems, and 'y' is for periodic systems. Note that the coordinate system ranges from -al_em/2 to al_em/2 for yn_periodic='n' while ranges from 0 to al_em for yn_periodic='y'. Default is 'n'.

• output
  Type of output file. 'cube' and 'mp' can be chosen. If 'cube', the output file can be drawn by ParaView(Usage: Open the cube file by ParaView→click:Molecule→Apply→Gridded Data→Representation→Volume) in which al_em is used in atomic units. However, at this time(2018/11/27), ParaView cannot well draw for cuboid mesh(cubic mesh is no problem). Default is 'cube'.

• n_s
  Number of shape-templates. Maximum is 200.

• yn_copy_x, yn_copy_y, yn_copy_z
  When a part of shape-template penetrates to the outer side of the unit-cell, copy of the penetrating part is automatically generated into the unit cell for each axis. yn_copy_x='y', yn_copy_y='y', yn_copy_z='y' are executed for x, y, z axes, respectively(See example 10). Default is 'n'.

• rot_type
  Type of rotation for shape-template. 'radian' and 'degree' can be chosen. Default is 'radian'.

• typ_s(x)
  Type of x-th shape-template. Maximum of x is n_s. 'ellipsoid', 'half-ellipsoid', 'elliptic-cylinder', 'triangular-cylinder', 'rectangular-cylinder', 'elliptic-cone', 'triangular-cone', 'rectangular-cone', and 'elliptic-ring' can be chosen.

• id_s(x)
  ID number of x-th shape-template. This ID number must match the index of the input parameter in SALMON(e.g. epsilon_em, mu_em, and sigma_em).

• inf_s(x,:)
  Information of x-th shape-template. This depends on typ_s. See shape-template_manual.pdf in detail.

• ori_s(x,3)
  Origin of x-th shape-template. Default is 0.0d0, 0.0d0, 0.0d0.

• rot_s(x,3)
  Rotation angle of x-th shape-template. Rotation axes of rot_s(x,1:3) correspond to x-, y-, and z-axes, respectively. Priorities for rotation axes are x-, y-, and z-axes. Default is 0.0d0, 0.0d0, 0.0d0.

External Links

SALMON Project

• SALMON Official Website - https://salmon-tddft.jp/
• SALMON Github Repository - https://github.com/SALMON-TDDFT